CID 171118629

1-o-hexadecyl-2-o-tetradecanoyl-3-o-beta-d-(3'-sulfo)-galactopyranosyl-sn-glycerol

Structural Information

Molecular Formula
C39H76O12S
SMILES
CCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C39H76O12S/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-47-31-33(49-35(41)28-26-24-22-20-18-14-12-10-8-6-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h33-34,36-40,42-43H,3-32H2,1-2H3,(H,44,45,46)/t33-,34-,36+,37-,38+,39-/m1/s1
InChIKey
LPSIUSBXXKDWAC-WLMANMEGSA-N
Compound name
[(2R)-1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hexadecoxypropan-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.50574 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.51302 286.7
[M+Na]+ 791.49496 284.2
[M-H]- 767.49846 276.8
[M+NH4]+ 786.53956 287.7
[M+K]+ 807.46890 287.2
[M+H-H2O]+ 751.50300 283.9
[M+HCOO]- 813.50394 294.4
[M+CH3COO]- 827.51959 282.0
[M+Na-2H]- 789.48041 263.6
[M]+ 768.50519 287.8
[M]- 768.50629 287.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.